N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide

C21H15BrN4O3S — CID 4533437

IUPACN-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIInChI=1S/C21H15BrN4O3S/c22-14-8-13(10-23-11-14)20-25-17-9-15(6-7-18(17)29-20)24-21(30)26-19(27)12-28-16-4-2-1-3-5-16/h1-11H,12H2,(H2,24,26,27,30)
InChIKeyHVNBTRPIGJJAJN-UHFFFAOYSA-N
MW483.35 g/mol
LogP4.54
Rot. Bonds5

About N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 4533437) has the molecular formula C21H15BrN4O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
PubChem CID4533437
Molecular FormulaC21H15BrN4O3S
Molecular Weight483.35 g/mol
Exact Mass482.00
IUPAC NameN-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIInChI=1S/C21H15BrN4O3S/c22-14-8-13(10-23-11-14)20-25-17-9-15(6-7-18(17)29-20)24-21(30)26-19(27)12-28-16-4-2-1-3-5-16/h1-11H,12H2,(H2,24,26,27,30)
InChIKeyHVNBTRPIGJJAJN-UHFFFAOYSA-N
XLogP4.54
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 2980980
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1422010
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 1396240
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5118112
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide
CID 2984861
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4632264
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 3393386
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 5118328
N-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-2-(4-bromophenoxy)acetamide
CID 25239404
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316691

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide (CID 4533437) is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1.
What is the InChIKey of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is HVNBTRPIGJJAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O3S/c22-14-8-13(10-23-11-14)20-25-17-9-15(6-7-18(17)29-20)24-21(30)26-19(27)12-28-16-4-2-1-3-5-16/h1-11H,12H2,(H2,24,26,27,30).
What are the key properties of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide?
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 483.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 4533437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).